Gaussian 09 GINC-KIMIK2035 CBGUSER 000195573 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 317.19730959999976 0 1 AuxInfo=1/0/N:16,15,12,21,18,11,20,10,23,19,9,17,6,22,13,8,14,7,24,1,2,3,5,4/E:(20,21,22)/CRV:4.3,5.3,7.2,9.2,10.3,12.3,14.3,15.3/rA:45FFFOOCCCCCCCC3CCCC3C3C3C2C3C3C2CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6s7;s7;s8s10;s6;s8;s4s7;s12;s7;s13s15;s13;s17;s14;s18;s5s19s21;s20;s1s2s3s23;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s16;s16;s18;s19;s4;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21541.inp" -scrdir="/scratch/" chk=000195573.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000195573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 21 21 23 24 24 24 14 43 22 45 8 9 12 25 9 10 14 16 11 13 26 27 28 11 29 30 31 32 15 33 34 17 18 20 35 17 36 37 38 39 40 19 21 41 22 42 23 22 44 24 1.3442 1.3437 1.3435 1.4394 0.9812 1.3765 0.9872 1.5497 1.5368 1.5364 1.1189 1.546 1.5469 1.5757 1.5312 1.5426 1.5136 1.1214 1.1056 1.1093 1.5335 1.1073 1.107 1.1077 1.1072 1.5319 1.1067 1.1059 1.4139 1.4021 1.4568 1.1207 1.505 1.1102 1.1125 1.095 1.0998 1.0964 1.4002 1.3961 1.0924 1.4006 1.0874 1.2057 1.4003 1.0833 1.4401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 14 22 8 8 8 9 9 12 9 9 9 10 10 14 6 6 6 11 11 13 6 6 6 7 7 27 7 7 7 11 11 29 8 8 8 10 10 31 6 6 6 15 15 33 8 8 17 4 4 4 7 7 20 12 12 12 17 17 36 7 7 7 38 38 39 13 13 15 13 13 21 17 17 22 18 18 22 5 5 19 1 1 1 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 24 24 24 24 24 24 43 45 9 12 25 12 25 25 10 14 16 14 16 16 11 13 26 13 26 26 7 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 33 34 33 34 34 17 18 18 7 20 35 20 35 35 17 36 37 36 37 37 38 39 40 39 40 40 15 19 19 21 41 41 22 42 42 22 44 44 19 21 21 2 3 23 3 23 23 110.6678 112.0222 110.2193 109.4366 108.6068 111.3314 108.6391 108.5456 110.2593 107.0778 111.1519 107.8167 111.5202 108.8443 108.5854 111.5386 108.503 112.9604 108.3854 106.7254 111.6079 109.9358 110.3521 110.2448 109.0495 105.4688 112.1856 110.0639 109.9993 109.2802 109.1594 105.9552 111.2587 110.2839 109.8603 109.1967 110.3209 105.7755 109.8367 110.4146 110.5943 110.1124 109.9011 105.9181 121.0522 119.7739 119.106 105.0638 109.9364 107.8913 113.0696 110.8457 109.8182 113.6645 109.4479 109.7257 109.9701 108.305 105.3937 112.2893 110.6669 111.4347 107.3494 107.4029 107.4659 122.424 120.0901 117.4786 121.7967 119.5992 118.604 119.0087 121.7386 119.2527 117.7969 120.7374 121.4655 115.2595 122.5465 122.1938 104.165 104.1409 114.2742 104.2286 114.3223 114.463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 A89 A90 14 20 14 20 20 23 20 23 23 24 23 24 29 38 29 38 -1 -1 -2 -2 180.6745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9045 179.6569 179.9542 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 43 43 43 45 45 9 9 9 12 12 12 25 25 25 8 8 8 12 12 12 25 25 25 8 8 8 9 9 9 25 25 25 10 10 10 14 14 14 16 16 16 9 9 9 14 14 14 16 16 16 9 9 9 10 10 10 16 16 16 9 9 9 10 10 10 14 14 14 6 6 6 13 13 13 26 26 26 6 6 11 11 26 26 7 7 7 29 29 29 30 30 30 6 6 6 33 33 33 34 34 34 8 8 18 18 8 8 17 17 4 4 4 7 7 7 35 35 35 12 12 36 36 37 37 13 13 15 15 13 13 41 41 17 17 42 42 18 18 44 44 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 14 14 14 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 24 24 24 24 24 24 24 24 24 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 7 20 35 19 21 11 13 26 11 13 26 11 13 26 7 27 28 7 27 28 7 27 28 15 33 34 15 33 34 15 33 34 6 27 28 6 27 28 6 27 28 11 29 30 11 29 30 11 29 30 4 20 35 4 20 35 4 20 35 38 39 40 38 39 40 38 39 40 10 31 32 10 31 32 10 31 32 17 18 17 18 17 18 8 31 32 8 31 32 8 31 32 17 36 37 17 36 37 17 36 37 15 19 15 19 21 41 21 41 1 2 3 1 2 3 1 2 3 13 19 13 19 13 19 22 42 22 42 22 44 22 44 5 21 5 21 5 19 5 19 175.545 53.5879 -66.1524 179.9511 0.1103 59.8426 -175.0459 -57.766 -177.4026 -52.2911 64.9889 -59.0637 66.0477 -176.6723 -58.8007 63.8539 179.776 179.5628 -57.7826 58.1395 60.0859 -177.2595 -61.3374 64.5171 -57.1051 -174.0077 -173.3923 64.9855 -51.9171 -53.8598 -175.4821 67.6153 54.3231 -68.1546 176.4987 171.3617 48.884 -66.4627 -69.8764 167.6459 52.2992 -52.8849 -174.7937 68.8241 -169.4638 68.6273 -47.7548 71.1021 -50.8067 -167.1889 58.6509 178.5473 -57.639 177.2857 -62.8179 60.9958 -61.5953 58.3012 -177.8851 174.7837 -65.2782 54.2404 51.3019 171.2401 -69.2414 -67.5212 52.417 171.9356 -58.6764 179.9956 63.7849 177.0525 55.7244 -60.4862 59.0071 -62.321 -178.5316 22.1472 -160.8776 144.7859 -38.2388 -96.2026 80.7726 56.2107 178.1719 -65.9844 178.5656 -59.4732 56.3706 -65.9774 55.9838 171.8275 -44.6751 -168.0548 76.7523 77.1277 -46.252 -161.4449 -166.5646 70.0557 -45.1372 -3.0365 177.9735 179.9683 0.9784 -178.0298 1.9165 -0.9956 178.9507 -145.9024 -26.1449 93.9903 96.9039 -143.3387 -23.2035 -27.6197 92.1378 -147.7271 14.4524 -166.5327 137.5466 -43.4385 -107.7641 71.2509 -0.3811 179.6912 -179.4201 0.6522 0.395 -179.7182 -179.5518 0.335 179.9254 -0.2332 -0.1451 179.6963 -179.9394 0.2308 0.1747 -179.6551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 14209 LenP2D= 44921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.21D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00203 0.00381 0.00470 0.00504 0.00565 0.00640 0.00703 0.01056 0.01239 0.01561 0.01711 0.01901 0.02000 0.02068 0.02079 0.02083 0.02096 0.02102 0.02116 0.02281 0.02889 0.02996 0.03171 0.03264 0.03576 0.03817 0.03920 0.04026 0.04402 0.04643 0.04763 0.04799 0.04816 0.04964 0.05046 0.05320 0.05420 0.05440 0.05493 0.05547 0.05593 0.05708 0.05887 0.06675 0.07523 0.07744 0.07881 0.08078 0.08168 0.08371 0.08429 0.09125 0.09509 0.11192 0.11579 0.11838 0.12744 0.13305 0.14520 0.15016 0.15787 0.15965 0.16000 0.16000 0.16005 0.16008 0.16050 0.16400 0.17104 0.18616 0.18931 0.19205 0.20152 0.21028 0.22518 0.23486 0.24365 0.24722 0.24898 0.25262 0.25295 0.25967 0.26540 0.27319 0.27694 0.27745 0.28230 0.28400 0.28803 0.29349 0.29973 0.30624 0.31470 0.31478 0.31614 0.32014 0.32337 0.32587 0.32771 0.32881 0.32906 0.32923 0.32964 0.33036 0.33063 0.33458 0.33734 0.34384 0.34555 0.34640 0.35271 0.36155 0.37447 0.39365 0.40110 0.41411 0.41605 0.44188 0.45273 0.45579 0.46440 0.47551 0.50023 0.50365 0.52843 0.56416 0.56507 1.02621 RFO step: Lambda=-5.89117869D-08. 1 2 3 0.00115958 0.00000151 0.00000000 0.00000140 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 2.68587 2.68638 2.68480 2.79132 1.87325 2.66263 1.86939 2.93330 2.91834 2.91562 2.10094 2.94658 2.94676 2.95942 2.92738 2.93206 2.90377 2.10954 2.10228 2.08834 2.92223 2.09235 2.10105 2.08962 2.09309 2.91396 2.09654 2.09269 2.69992 2.67980 2.79165 2.10534 2.88671 2.09138 2.09810 2.08959 2.08486 2.08386 2.67202 2.66420 2.06965 2.66212 2.07036 2.32746 2.67217 2.07486 2.73163 1.91124 1.93073 1.93259 1.91801 1.88319 1.95776 1.89755 1.87213 1.90627 1.86993 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1.85121 1.93826 1.92707 1.94203 1.88834 1.87632 1.88984 2.12540 2.09311 2.06461 2.13398 2.08902 2.06017 2.11095 2.10367 2.06856 2.07584 2.09987 2.10747 2.04323 2.14648 2.09345 1.85283 1.85086 1.96611 1.85227 1.96274 1.96963 3.18443 3.14044 3.12808 3.14705 -3.12573 0.97966 -1.08311 3.13579 0.00083 1.00839 -3.03998 -0.99707 -3.10237 -0.86755 1.17536 -1.06641 1.16840 -3.07187 -0.99839 1.11457 -3.13820 3.13517 -1.03506 0.99536 1.06769 -3.10254 -1.07212 1.13455 -0.97843 -3.03006 -2.99075 1.17946 -0.87217 -0.90830 -3.02129 1.21027 0.92459 -1.18217 3.07364 2.96619 0.85942 -1.16795 -1.23270 2.94371 0.91634 -0.91043 -3.05674 1.19013 -2.94033 1.19655 -0.83977 1.24612 -0.90019 -2.93651 1.04111 -3.10254 -1.02486 3.09446 -1.04919 1.02849 -1.06751 1.07202 -3.13348 3.12737 -1.06113 1.03791 0.99271 3.08739 -1.09676 -1.09334 1.00134 3.10038 -0.99839 -3.09634 1.14355 3.07304 0.97509 -1.06820 1.00379 -1.09416 -3.13745 0.33978 -2.85304 2.52793 -0.66489 -1.69283 1.39754 0.97439 3.10224 -1.15240 3.12190 -1.03343 0.99512 -1.13434 0.99352 3.02206 -0.82991 -2.97853 1.27804 1.27426 -0.87436 -2.90098 -2.95435 1.18021 -0.84641 -0.05391 3.09988 3.13756 0.00817 -3.10018 0.03561 -0.00814 3.12764 -2.49868 -0.41471 1.67679 1.66423 -2.53498 -0.44348 -0.42764 1.65633 -2.53536 0.30113 -2.85248 2.46086 -0.69274 -1.80797 1.32162 -0.00189 -3.13906 -3.13170 0.01432 0.00161 3.14048 -3.13426 0.00461 -3.14000 -0.00483 -0.00275 3.13242 3.13974 0.00497 0.00088 -3.13389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000011 0.008164 0.001160 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.431723e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 21 21 23 24 24 24 14 43 22 45 8 9 12 25 9 10 14 16 11 13 26 27 28 11 29 30 31 32 15 33 34 17 18 20 35 17 36 37 38 39 40 19 21 41 22 42 23 22 44 24 1.4213 1.4216 1.4207 1.4771 0.9913 1.409 0.9892 1.5522 1.5443 1.5429 1.1118 1.5593 1.5594 1.5661 1.5491 1.5516 1.5366 1.1163 1.1125 1.1051 1.5464 1.1072 1.1118 1.1058 1.1076 1.542 1.1094 1.1074 1.4287 1.4181 1.4773 1.1141 1.5276 1.1067 1.1103 1.1058 1.1033 1.1027 1.414 1.4098 1.0952 1.4087 1.0956 1.2316 1.4141 1.098 1.4455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 14 22 8 8 8 9 9 12 9 9 9 10 10 14 6 6 6 11 11 13 6 6 6 7 7 27 7 7 7 11 11 29 8 8 8 10 10 31 6 6 6 15 15 33 8 8 17 4 4 4 7 7 20 12 12 12 17 17 36 7 7 7 38 38 39 13 13 15 13 13 21 17 17 22 18 18 22 5 5 19 1 1 1 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 24 24 24 24 24 24 43 45 9 12 25 12 25 25 10 14 16 14 16 16 11 13 26 13 26 26 7 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 33 34 33 34 34 17 18 18 7 20 35 20 35 35 17 36 37 36 37 37 38 39 40 39 40 40 15 19 19 21 41 41 22 42 42 22 44 44 19 21 21 2 3 23 3 23 23 109.5062 110.6228 110.7293 109.8937 107.8989 112.1713 108.7216 107.2653 109.2214 107.1392 111.4153 108.1986 111.4829 109.2358 109.4657 112.0677 106.3785 114.4158 106.6744 107.3592 113.1284 108.4089 110.1929 109.0373 109.2344 106.6222 113.23 109.809 108.952 109.6857 108.128 106.8184 111.2363 110.9116 109.3267 107.9851 110.8321 106.4397 109.9978 109.3127 110.4042 110.1527 109.8423 107.0861 121.297 120.6683 117.9716 107.765 110.2343 109.77 113.8444 107.6991 107.4638 113.0024 110.6114 108.7793 109.4579 108.6675 106.0652 111.0526 110.4172 111.2702 108.1904 107.503 108.2829 121.7735 119.9268 118.2961 122.2685 119.6919 118.0388 120.9485 120.5326 118.5184 118.9372 120.3143 120.7482 117.0687 122.9851 119.9451 106.1623 106.0498 112.6491 106.1276 112.4535 112.8489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 A88 A89 14 20 14 20 23 20 23 24 23 29 38 29 -1 -1 -2 182.4546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9471 179.2225 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 43 43 43 45 45 9 9 9 12 12 12 25 25 25 8 8 8 12 12 12 25 25 25 8 8 8 9 9 9 25 25 25 10 10 10 14 14 14 16 16 16 9 9 9 14 14 14 16 16 16 9 9 9 10 10 10 16 16 16 9 9 9 10 10 10 14 14 14 6 6 6 13 13 13 26 26 26 6 6 11 11 26 26 7 7 7 29 29 29 30 30 30 6 6 6 33 33 33 34 34 34 8 8 18 18 8 8 17 17 4 4 4 7 7 7 35 35 35 12 12 36 36 37 37 13 13 15 15 13 13 41 41 17 17 42 42 18 18 44 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 14 14 14 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 24 24 24 24 24 24 24 24 24 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 7 20 35 19 21 11 13 26 11 13 26 11 13 26 7 27 28 7 27 28 7 27 28 15 33 34 15 33 34 15 33 34 6 27 28 6 27 28 6 27 28 11 29 30 11 29 30 11 29 30 4 20 35 4 20 35 4 20 35 38 39 40 38 39 40 38 39 40 10 31 32 10 31 32 10 31 32 17 18 17 18 17 18 8 31 32 8 31 32 8 31 32 17 36 37 17 36 37 17 36 37 15 19 15 19 21 41 21 41 1 2 3 1 2 3 1 2 3 13 19 13 19 13 19 22 42 22 42 22 44 22 44 5 21 5 21 5 19 5 -179.1802 56.0336 -62.1543 179.6722 0.0544 57.7837 -174.1656 -57.1191 -177.7406 -49.69 67.3565 -61.0894 66.9613 -175.9922 -57.2194 63.8436 -179.8198 179.6122 -59.3248 57.0118 61.1548 -177.7822 -61.4456 65.0002 -56.0659 -173.6162 -171.3624 67.5715 -49.9788 -52.0477 -173.1137 69.3359 52.983 -67.724 176.115 169.9606 49.2536 -66.9074 -70.6142 168.6788 52.5178 -52.1552 -175.1279 68.2019 -168.4601 68.5672 -48.103 71.402 -51.5707 -168.2409 59.5924 -177.8141 -58.7717 177.2407 -60.1658 58.8766 -61.2244 61.3691 -179.5885 179.242 -60.7443 59.5282 56.9392 176.9529 -62.7746 -62.586 57.4278 177.7003 -57.1978 -177.4034 65.5277 176.0711 55.8655 -61.2034 57.5151 -62.6905 -179.7594 19.4603 -163.4868 144.8359 -38.1113 -96.9963 80.0566 55.8144 177.7357 -66.0403 178.8553 -59.2234 57.0006 -65.0102 56.9112 173.1352 -47.5707 -170.6843 73.2014 72.9902 -50.1234 -166.2377 -169.2896 67.5968 -48.5176 -3.1067 177.5961 179.7636 0.4663 -177.6153 2.052 -0.4667 179.2006 -143.3209 -23.9203 95.9224 95.1819 -145.4176 -25.5749 -24.6632 94.7373 -145.42 17.2851 -163.4065 141.0359 -39.6558 -103.5505 75.7578 -0.1064 -179.8525 -179.4279 0.826 0.0953 179.9387 -179.5773 0.2661 -179.9061 -0.2762 -0.155 179.4749 179.8886 0.2815 0.0459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.19730959999976 AuxInfo=1/0/N:16,15,12,21,18,11,20,10,23,19,9,17,6,22,13,8,14,7,24,1,2,3,5,4/E:(20,21,22)/CRV:4.3,5.3,7.2,9.2,10.3,12.3,14.3,15.3/rA:45FFFOOCCCCCCCC3CCCC3C3C3C2C3C3C2CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6s7;s7;s8s10;s6;s8;s4s7;s12;s7;s13s15;s13;s17;s14;s18;s5s19s21;s20;s1s2s3s23;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s16;s16;s18;s19;s4;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.120463 0.000000 2.119946 2.120821 0.000000 5.701936 5.172356 5.482791 0.000000 13.044482 13.924564 12.631000 10.628422 0.000000 8.100741 8.403740 7.725879 4.255554 6.415875 0.000000 5.650887 5.858537 5.323034 2.394537 8.526713 2.549870 0.000000 7.906405 8.594127 7.721906 5.130762 5.675842 1.549698 2.998998 0.000000 7.077648 7.213640 6.843203 2.785147 7.906737 1.536828 1.545998 2.531729 0.000000 5.371776 6.126130 5.283701 3.749941 7.943907 2.956127 1.546919 2.539024 2.537577 0.000000 6.682747 7.510947 6.417118 4.938544 6.456472 2.511009 2.556547 1.542638 2.952434 1.533459 0.000000 9.493407 9.727599 9.192251 5.149966 6.134921 1.536416 3.915439 2.519274 2.537765 4.387675 3.871141 0.000000 9.205491 9.966630 8.925853 6.562340 4.162845 2.532724 4.427706 1.513565 3.880535 3.897927 2.547992 2.903921 0.000000 4.813531 4.811129 4.819896 1.439444 9.996346 3.898038 1.575707 4.355189 2.510726 2.523376 3.906033 5.042648 5.848570 0.000000 10.575979 10.900929 10.145107 6.537482 4.827256 2.510922 5.057614 3.002495 3.881235 5.294736 4.371678 1.531918 2.558544 6.363608 0.000000 5.864336 5.765968 4.967518 2.844386 8.770074 3.126662 1.531152 3.779680 2.538281 2.544623 3.155694 4.503389 4.950106 2.527022 5.409403 0.000000 10.391073 10.978716 10.009112 7.120686 3.634729 2.866544 5.233380 2.549099 4.365316 5.033625 3.793222 2.542150 1.413941 6.652743 1.504985 5.623623 0.000000 9.423080 10.422440 9.199572 7.581462 3.678685 3.820400 5.300133 2.522776 5.039275 4.415510 2.947581 4.299168 1.402098 6.688233 3.828040 5.786035 2.427709 0.000000 11.600989 12.259733 11.178602 8.509659 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8.739223 3.216772 4.603555 4.710160 4.062712 2.350323 3.130287 3.181459 2.372213 4.712754 4.772861 4.970272 5.239364 0.000000 11.647614 11.997994 11.368141 7.410100 4.941396 3.490995 6.061399 3.960708 4.740912 6.308471 5.420654 2.191821 3.398541 7.248831 1.106713 6.502672 2.164401 4.547754 2.688019 8.557164 4.833382 4.062840 9.704982 11.075875 3.725331 4.236449 4.913156 4.904346 7.318412 6.514862 6.028702 5.580923 2.475507 2.580710 7.227956 0.000000 10.942167 11.154585 10.352158 6.759258 5.206533 2.866483 5.297820 3.601782 4.211088 5.675857 4.759177 2.170883 3.181985 6.642871 1.110264 5.350008 2.156825 4.394119 2.920785 7.835403 4.829139 4.219617 8.919329 10.234476 2.561225 4.295366 4.774450 4.290298 6.561168 6.172294 5.522339 4.597192 3.085831 2.432375 6.888311 1.771316 0.000000 5.273791 5.179483 4.122230 3.351755 9.636695 4.172631 2.202976 4.553960 3.535014 2.806055 3.591527 5.617463 5.749544 2.812286 6.468837 1.105765 6.570065 6.434445 7.808726 2.727039 7.699170 8.309398 3.256608 4.264660 3.825057 5.141772 4.363938 3.777551 2.527465 3.762382 4.378547 3.253226 6.210651 5.779780 3.819490 7.517868 6.331694 0.000000 6.520883 6.032334 5.511617 2.536831 9.651065 3.617169 2.193020 4.580882 2.824141 3.527913 4.199429 4.769581 5.775537 2.758878 5.748341 1.103262 6.258516 6.782839 7.557761 3.355940 8.002273 8.337935 4.215680 5.409464 3.231831 5.155692 3.773233 2.547460 3.763561 4.349380 5.216625 3.947572 5.453836 4.615966 3.773737 6.697738 5.514840 1.789296 0.000000 6.886988 6.913196 5.866691 3.907126 8.141440 2.877697 2.203434 3.468726 2.827172 2.854575 2.918535 4.244540 4.431317 3.515027 4.871145 1.102730 5.030854 5.281268 6.230963 4.060295 6.441429 6.849000 4.856097 5.981186 2.218374 4.309594 3.876454 3.071679 3.109966 3.897568 3.907802 2.350008 5.027743 4.445236 4.351657 5.938604 4.619452 1.781064 1.787880 0.000000 8.818087 10.072169 8.783445 7.657513 4.628341 4.248053 5.264843 2.769519 5.240644 4.105419 2.719471 4.965863 2.179239 6.534335 4.756087 5.839477 3.437856 1.095211 3.894456 7.090761 2.153776 3.415320 7.782427 8.750132 4.489613 3.055143 5.399943 6.240497 4.548136 4.250555 2.066865 3.039116 5.029874 6.032259 6.472142 5.505000 5.284647 6.188997 6.800926 5.303876 0.000000 12.690554 13.313692 12.307961 9.252883 2.589510 4.941771 7.435008 4.766928 6.445084 7.267291 5.965644 4.206196 3.458477 8.832518 2.724455 7.705420 2.184865 3.894850 1.095586 9.946460 3.426986 2.158378 10.971200 12.224090 4.913451 5.220076 6.726447 6.839239 8.114975 7.564317 6.248454 5.923616 4.513627 4.863207 8.867985 2.515000 2.951725 8.554185 8.126700 6.899349 4.989725 0.000000 5.614903 4.808347 5.601360 0.991282 11.776003 5.277854 3.333096 6.095140 3.755418 4.551978 5.872246 6.100879 7.582775 2.035267 7.539289 3.819696 8.168560 8.605933 9.580857 2.593271 9.959258 10.392251 3.465547 4.697136 5.590315 6.032454 3.784545 3.419767 4.813549 4.607905 6.688868 6.219614 6.227688 5.831824 2.414763 8.258751 7.692500 4.090056 3.413460 4.848862 8.471987 10.167339 0.000000 11.229295 12.497682 11.091547 9.905635 2.752828 6.001784 7.536158 4.748397 7.282167 6.523223 5.047855 6.267488 3.466088 8.895320 5.466422 7.943439 3.939703 2.180779 3.443691 9.522079 1.097967 2.189211 10.221769 11.164088 6.087915 5.066323 7.467558 8.165206 6.967666 6.697093 4.516417 5.098108 6.352556 7.318537 8.844424 5.908885 5.905591 8.350961 8.825838 7.212242 2.478926 4.336874 10.766239 0.000000 13.418267 14.519789 13.151917 11.404436 0.989237 7.156806 9.163398 6.246266 8.618102 8.412831 6.901397 6.976150 4.731135 10.594780 5.758949 9.461163 4.437339 3.936866 3.241336 11.397070 2.540634 1.986389 12.202846 13.235052 7.141253 6.613116 8.839446 9.325570 8.984004 8.637110 6.610164 6.838621 7.112760 7.895277 10.571455 5.844765 6.061458 10.017300 10.189929 8.611945 4.644741 3.560564 12.309555 2.390998 0.000000 0.5635392 0.0800864 0.0728253 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 262 262 262 262 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 14111 LenP2D= 44525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.44D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 261 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1184.60142669987 -1184.69002865368 -0.088601953803 -1185.00858798912 -0.318559335440 -1185.03011605962 -0.021528070498 -1185.07555111607 -0.045435056457 -1185.07993664926 -0.004385533192 -1185.08014088313 -0.000204233868 -1185.08017383211 -0.000032948979 -1185.08017849468 -0.000004662573 -1185.08004712646 0.000131368222 -1185.08004752144 -0.000000394973 -1185.08004743455 0.000000086884 -1185.08004759313 -0.000000158579 -1185.08004760790 -0.000000014765 -1185.08004760907 -0.000000001177 -1185.08004760916 -0.000000000088 -1185.08004760919 -0.000000000030 -1185.08004761 17 1.180682134972e+03 -6.857172848131e+03 2.450752678935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.27849590e-01 -3.66921804e-01 -7.11991537e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001694840 0.041489422 -0.060436582 -0.054718388 -0.048829371 0.007159986 0.020208683 0.034390030 0.061816552 -0.001567135 -0.021781448 0.010826694 0.025229992 0.008096073 0.004368795 -0.000084018 -0.003558103 -0.006165267 -0.009659302 0.001334800 -0.013040365 -0.004464407 -0.001788275 0.002296987 -0.001223261 -0.005258070 0.006159209 -0.001863856 0.005251678 0.000223385 0.000919998 0.006638435 -0.003439426 -0.000946482 -0.003498734 0.003328293 -0.003094244 -0.002285412 -0.001454234 0.012229443 0.001855702 -0.003952807 0.002835220 -0.013172234 0.003227789 -0.000316714 -0.003853960 0.007129749 0.003060257 -0.003052850 0.000848700 -0.003846017 0.007449010 -0.002211663 -0.004248925 0.005238443 -0.002192172 0.030211080 -0.018087872 -0.010891939 -0.002637142 -0.002222507 -0.000627100 0.001361122 -0.004127879 0.001610509 -0.029467335 0.021573794 0.006409953 0.025928357 -0.019455627 -0.006106932 0.002308138 -0.000734075 -0.005527755 -0.003724090 -0.001459870 0.004177672 0.001124033 0.001727365 -0.003921783 0.000803194 0.002367124 -0.000077136 -0.000919015 -0.000537556 0.000659872 0.001101617 -0.001626275 -0.002583846 -0.002934245 -0.001057355 0.000044915 0.001366383 -0.000848002 0.000351895 -0.001003322 0.002309682 -0.001928228 -0.000531392 -0.000871889 0.001296461 0.002564909 0.007795190 0.003524330 0.000067404 0.001834083 0.001103152 -0.001393216 -0.000479239 -0.001235512 -0.003948635 0.005779406 0.000299571 -0.000203616 -0.002732363 0.000101171 0.002915428 0.001624065 0.001751665 0.000007526 0.001352189 -0.000532134 0.003509105 -0.002647300 0.001214790 -0.006845525 -0.003933897 -0.002258540 0.003287691 0.008857329 -0.001204570 0.000295544 0.000936342 -0.000144102 0.061816552 0.013045469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1185.10541372936 -1185.10542759479 -0.000013865436 -1185.10542760357 -0.000000008776 -1185.10542763585 -0.000000032281 -1185.10542766768 -0.000000031836 -1185.10542767488 -0.000000007200 -1185.10542767505 -0.000000000161 -1185.10542767497 0.000000000073 -1185.10542767 8 1.179308180218e+03 -6.792799385945e+03 2.419408688808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.310237 -24.310006 -24.309576 -18.790400 -18.790241 -10.178110 -10.001448 -9.968957 -9.964144 -9.956904 -9.933103 -9.912770 -9.907338 -9.906274 -9.905853 -9.904085 -9.903928 -9.902376 -9.899088 -9.898877 -9.896310 -9.895914 -9.894506 -9.885159 -1.193479 -1.116531 -1.116159 -0.967083 -0.959041 -0.792217 -0.776416 -0.758188 -0.736080 -0.712800 -0.690231 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200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13105 0.86122 1.03318 0.91112 1.40643 1.27000 1.22658 0.49252 0.41943 0.39601 1.13105 0.86122 1.03312 0.91150 1.17300 1.32445 1.40537 0.36224 0.44686 0.49927 1.13105 0.86122 1.03326 0.91108 1.41573 1.30620 1.18113 0.49570 0.43968 0.37079 1.13238 0.85940 0.94733 0.92860 1.14407 1.02827 1.25571 0.35869 0.32137 0.45902 1.13231 0.85944 0.94855 0.89899 1.06798 1.07825 1.30686 0.33861 0.28130 0.52520 1.17430 0.81403 0.71860 0.57074 0.86208 0.86307 0.89701 0.00420 0.01005 0.11837 1.17440 0.81391 0.72431 0.52296 0.82695 0.87066 0.86260 -0.04452 -0.06042 -0.12818 1.17430 0.81395 0.71881 0.61011 0.85900 0.87169 0.89555 0.00352 0.07702 0.12544 1.17429 0.81407 0.71842 0.69119 0.85930 0.89721 0.90588 0.08384 0.19833 0.25679 1.17429 0.81411 0.71814 0.67691 0.88544 0.87241 0.90051 0.13939 0.14405 0.19675 1.17428 0.81413 0.72001 0.65403 0.85135 0.89326 0.91556 0.07328 0.15370 0.23537 1.17428 0.81417 0.71909 0.66489 0.86153 0.89491 0.90621 0.06610 0.18891 0.21575 1.17435 0.81378 0.74519 0.47648 0.89299 0.90545 0.79452 -0.06853 -0.16035 0.16309 1.17444 0.81391 0.74043 0.64165 0.88793 0.73354 0.93599 0.09801 0.03279 0.20337 1.17425 0.81415 0.72095 0.66699 0.89541 0.87033 0.91253 0.17297 0.14121 0.20484 1.17421 0.81425 0.71995 0.73545 0.92564 0.93613 0.85732 0.23030 0.25777 0.14327 1.17440 0.81381 0.75214 0.44356 0.91279 0.89620 0.76668 -0.17785 -0.06548 0.18214 1.17436 0.81400 0.74995 0.55210 0.91805 0.92558 0.77588 0.07390 0.11315 0.25165 1.17430 0.81401 0.74381 0.57262 0.92971 0.90535 0.80947 0.15770 0.17185 0.25659 1.17465 0.81358 0.77015 0.28756 0.89703 0.83762 0.76243 0.00754 0.10679 0.14576 1.17431 0.81412 0.74064 0.55414 0.90857 0.91123 0.81951 0.09932 0.15318 0.27114 1.17447 0.81400 0.77442 0.32452 0.76309 0.94920 0.81542 -0.00883 -0.07226 0.17873 1.17429 0.81394 0.73567 0.37706 0.89655 0.86549 0.85805 0.05807 0.14435 0.22396 1.17481 0.81385 0.80484 0.36311 0.82544 0.76726 0.71253 0.10306 0.09042 0.07803 0.51665 0.25385 0.51195 0.29123 0.51352 0.28851 0.51279 0.23480 0.51431 0.25712 0.51342 0.29010 0.51707 0.28282 0.51345 0.25772 0.51350 0.27121 0.51438 0.27195 0.50871 0.24269 0.51355 0.25855 0.51122 0.26402 0.51069 0.26367 0.50809 0.23986 0.51292 0.26457 0.51849 0.26274 0.51232 0.23142 0.48544 0.15980 0.51380 0.26738 0.48556 0.16157 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F F F O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.147532 -0.148069 -0.145840 -0.434835 -0.437480 -0.032443 0.437323 -0.149405 -0.599327 -0.522013 -0.484986 -0.505826 0.263023 -0.262054 -0.573635 -0.794284 0.301599 -0.348625 -0.535411 0.196885 -0.446145 0.287243 -0.147435 0.266631 0.229507 0.196823 0.197968 0.252415 0.228577 0.196483 0.200107 0.228829 0.215293 0.213670 0.248603 0.227900 0.224764 0.225644 0.252048 0.222513 0.218770 0.256267 0.354761 0.218822 0.352877 0.00000 8.68847533e-01 -3.77611871e-01 -7.22531537e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2084 -0.9598 -1.8365 3.0283 -172.7094 -130.4151 -141.6925 20.9842 3.4082 0.9758 -24.4371 17.8573 6.5798 20.9842 3.4082 0.9758 123.5005 46.0436 4.6748 63.2591 -4.2955 -29.2572 -18.9564 -2.2156 -8.8150 -23.9573 -15878.2061 -1897.4179 -490.3524 905.8256 -71.4540 235.1416 39.9962 -8.5677 44.7747 -2209.7768 -2521.2703 -422.7778 6.4346 9.1095 -13.3901 0 -1185.1054277 8.742E-9 2.018E-5 -18.1683813,13.2764297,4.8919515,15.6012084,2.5339404,0.7254861 C01 [X(C19H21F3O2)] 0.8688475 -0.3776119 -0.7225315 @ -0.000018120 0.000019915 0.000014254 0.000002582 0.000050004 0.000004539 -0.000018041 0.000026789 -0.000006941 -0.000033551 0.000027336 -0.000035103 -0.000019900 -0.000012431 0.000000366 -0.000027028 0.000028656 0.000026218 0.000003105 -0.000018121 0.000001228 0.000007818 -0.000000325 -0.000011701 0.000013179 0.000010072 -0.000023111 -0.000002194 -0.000026384 -0.000002692 0.000006352 -0.000011865 0.000015037 0.000017153 -0.000007424 -0.000005131 0.000002210 -0.000016612 -0.000002171 0.000013960 0.000026303 0.000017196 -0.000007151 0.000001401 -0.000001436 -0.000008309 0.000016046 0.000001955 -0.000048342 0.000014829 -0.000011888 0.000005559 -0.000012712 0.000015387 0.000065725 -0.000027228 0.000021530 -0.000042951 0.000041154 0.000002393 0.000033294 0.000027251 0.000006212 -0.000027976 -0.000017704 -0.000000841 0.000013415 0.000020687 -0.000027586 0.000093636 -0.000083822 0.000009961 -0.000004588 -0.000008996 -0.000010973 0.000001799 -0.000000162 -0.000001741 -0.000013048 -0.000003462 0.000014548 -0.000007335 -0.000006625 -0.000009324 0.000001817 0.000019163 0.000001267 -0.000001224 0.000012234 0.000009701 0.000011529 0.000005580 0.000002632 -0.000001487 0.000006623 -0.000000820 -0.000008308 -0.000004176 -0.000004698 -0.000008276 -0.000002190 -0.000014199 -0.000011719 0.000004074 -0.000014674 -0.000009093 -0.000014439 -0.000012172 0.000008701 -0.000010266 -0.000003803 0.000012909 -0.000016486 0.000002825 -0.000004012 0.000000060 -0.000002295 -0.000013862 -0.000011662 -0.000005668 0.000001798 -0.000002687 0.000007887 -0.000015182 -0.000006193 -0.000003531 0.000028948 0.000018290 0.000014898 -0.000000227 -0.000030748 0.000011585 0.000006435 -0.000023745 0.000010879 317.19730959999976 AuxInfo=1/0/N:16,15,12,21,18,11,20,10,23,19,9,17,6,22,13,8,14,7,24,1,2,3,5,4/E:(20,21,22)/CRV:4.3,5.3,7.2,9.2,10.3,12.3,14.3,15.3/rA:45FFFOOCCCCCCCC3CCCC3C3C3C2C3C3C2CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6s7;s7;s8s10;s6;s8;s4s7;s12;s7;s13s15;s13;s17;s14;s18;s5s19s21;s20;s1s2s3s23;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s16;s16;s18;s19;s4;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000195573 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21F3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.19730959999976 0 1 AuxInfo=1/0/N:16,15,12,21,18,11,20,10,23,19,9,17,6,22,13,8,14,7,24,1,2,3,5,4/E:(20,21,22)/CRV:4.3,5.3,7.2,9.2,10.3,12.3,14.3,15.3/rA:45FFFOOCCCCCCCC3CCCC3C3C3C2C3C3C2CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6s7;s7;s8s10;s6;s8;s4s7;s12;s7;s13s15;s13;s17;s14;s18;s5s19s21;s20;s1s2s3s23;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s16;s16;s18;s19;s4;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22323.inp" -scrdir="/scratch/" chk=000195573-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000195573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000033 0.023479 0.007535 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.302706e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2008.9770791715 282 660 282 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.19730959999976 AuxInfo=1/0/N:16,15,12,21,18,11,20,10,23,19,9,17,6,22,13,8,14,7,24,1,2,3,5,4/E:(20,21,22)/CRV:4.3,5.3,7.2,9.2,10.3,12.3,14.3,15.3/rA:45FFFOOCCCCCCCC3CCCC3C3C3C2C3C3C2CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6s7;s7;s8s10;s6;s8;s4s7;s12;s7;s13s15;s13;s17;s14;s18;s5s19s21;s20;s1s2s3s23;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s16;s16;s18;s19;s4;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272837 0.000000 2.270492 2.271866 0.000000 5.789167 5.188142 5.576832 0.000000 13.281017 14.255521 12.974734 10.861497 0.000000 8.207714 8.542485 7.891662 4.354175 6.544073 0.000000 5.743831 5.952676 5.430147 2.458854 8.709679 2.589965 0.000000 7.976645 8.718204 7.856098 5.229544 5.794675 1.552238 3.038606 0.000000 7.155466 7.300567 6.964382 2.865124 8.041450 1.544318 1.559264 2.547806 0.000000 5.436044 6.227787 5.375896 3.821600 8.103604 2.974113 1.559359 2.556721 2.542413 0.000000 6.769469 7.655402 6.546548 5.036773 6.612753 2.534170 2.593273 1.551580 2.969222 1.546376 0.000000 9.586266 9.851912 9.360351 5.248596 6.224651 1.542882 3.962008 2.533731 2.561983 4.414435 3.900865 0.000000 9.317503 10.147140 9.116839 6.691817 4.258847 2.561803 4.502497 1.536608 3.920220 3.950260 2.596070 2.916550 0.000000 4.884640 4.858045 4.897807 1.477103 10.150351 3.917291 1.566057 4.377735 2.514570 2.531698 3.929663 5.068310 5.900364 0.000000 10.698043 11.060319 10.336931 6.642584 4.925416 2.526952 5.111697 3.032192 3.909092 5.335690 4.414592 1.541999 2.583262 6.398269 0.000000 6.045238 5.936801 5.125598 2.919490 8.996941 3.193442 1.549104 3.832921 2.568058 2.569169 3.206179 4.575052 5.050534 2.539836 5.480006 0.000000 10.526136 11.174500 10.225472 7.257089 3.714814 2.904988 5.315939 2.585221 4.413936 5.094768 3.851481 2.559727 1.428736 6.711949 1.527580 5.732504 0.000000 9.563534 10.649232 9.426148 7.742187 3.746208 3.873618 5.408833 2.568086 5.104670 4.505202 3.031416 4.324951 1.418089 6.774129 3.861054 5.924738 2.439848 0.000000 11.755666 12.487777 11.426734 8.664880 2.403398 4.310740 6.687397 3.878116 5.827051 6.361836 5.000917 3.846321 2.460962 8.105799 2.525981 7.020737 1.413973 2.799438 0.000000 3.482808 3.476322 3.483886 2.423546 11.044160 5.119282 2.550563 5.348321 3.866315 3.008730 4.512704 6.408326 6.834499 1.477277 7.643511 3.036323 7.795954 7.508599 9.147632 0.000000 10.902421 12.020382 10.718161 9.078630 2.480775 5.024830 6.766830 3.878888 6.373135 5.905921 4.409598 5.202160 2.476566 8.161005 4.368468 7.183803 2.841780 1.409834 2.443930 8.906484 0.000000 11.930873 12.877178 11.654017 9.483310 1.409004 5.193626 7.314238 4.387228 6.671364 6.707173 5.231329 5.000963 2.851384 8.746042 3.835751 7.658915 2.456134 2.432358 1.408733 9.643218 1.414052 0.000000 2.385778 2.383285 2.388076 3.490318 11.916228 6.234905 3.656677 6.339125 5.060038 3.853483 5.311089 7.581190 7.776751 2.708240 8.759848 3.882359 8.817437 8.312395 10.131741 1.231638 9.697012 10.528671 0.000000 1.421299 1.421569 1.420734 4.841506 13.016362 7.590888 5.030273 7.594303 6.479484 5.054114 6.427386 8.978406 8.974529 4.153425 10.105031 5.079864 10.077926 9.377692 11.350243 2.677149 10.734079 11.650654 1.445516 0.000000 8.417919 8.627900 7.799166 4.610992 6.518708 1.111772 2.833087 2.169388 2.173275 3.325829 2.752403 2.152843 2.841646 4.289320 2.663739 2.851674 3.045801 4.071490 4.337928 5.349813 5.120720 5.221702 6.388675 7.681238 0.000000 7.905595 8.758265 8.097210 5.274298 6.193474 2.152405 3.314121 1.116321 2.716471 2.734981 2.155816 2.788776 2.151957 4.354623 3.509639 4.448234 3.124805 2.982923 4.352526 5.373756 4.262385 4.814899 6.386387 7.659450 3.066826 0.000000 7.196160 7.470662 7.348127 3.084660 8.280722 2.169706 2.191013 2.801612 1.112479 2.834032 3.380596 2.785089 4.182134 2.640603 4.242334 3.514094 4.708606 5.311083 6.101548 4.042636 6.584059 6.914694 5.249468 6.678228 3.085088 2.502648 0.000000 7.622563 7.442061 7.287391 2.534742 8.675080 2.187317 2.188120 3.510176 1.105099 3.501408 3.974556 2.791720 4.737688 2.791197 4.165971 2.744446 4.979980 6.010279 6.365435 4.176266 7.206526 7.351348 5.374226 6.794979 2.520076 3.731331 1.778262 0.000000 4.610119 5.547172 4.439146 4.181145 8.758574 3.974906 2.197218 3.514306 3.507376 1.107226 2.184208 5.463507 4.769111 2.835507 6.309065 2.748799 5.978281 5.112608 7.175180 2.734767 6.476018 7.392717 3.260202 4.268174 4.139041 3.751597 3.851318 4.349132 0.000000 5.379015 6.359575 5.770298 4.025584 8.352366 3.396596 2.189501 2.817900 2.836735 1.111826 2.167330 4.626118 4.219819 2.652473 5.651749 3.512923 5.390925 4.714435 6.647516 3.177317 6.116840 6.959198 4.022844 5.217965 4.026949 2.532516 2.675627 3.844054 1.781708 0.000000 6.822759 8.006675 6.780868 5.923201 6.472304 3.506876 3.526412 2.203384 3.967613 2.161013 1.105777 4.726504 2.840150 4.680886 5.089046 4.176701 4.244691 2.748064 5.201993 5.071473 4.082895 5.144773 5.718456 6.693620 3.776825 2.516805 4.196619 5.016452 2.486375 2.449249 0.000000 7.060046 7.801833 6.479162 5.327694 6.547087 2.810382 2.906864 2.184430 3.398565 2.199165 1.107615 4.207634 2.856689 4.363813 4.504679 2.944859 3.948806 3.241219 5.001586 4.831839 4.473454 5.221925 5.544461 6.581159 2.567743 3.079305 4.077130 4.228658 2.516764 3.096270 1.772793 0.000000 9.656004 10.044223 9.688615 5.474532 6.398686 2.177972 4.299734 2.732076 2.865647 4.594475 4.184767 1.109440 3.153533 5.206726 2.188014 5.210603 2.925977 4.451169 4.128326 6.578392 5.329838 5.190147 7.764681 9.173238 3.073611 2.527537 2.637554 3.224157 5.694503 4.536226 4.863185 4.734920 0.000000 9.896065 9.914522 9.584078 5.017150 7.089936 2.190478 4.220160 3.500926 2.742697 5.004877 4.716022 1.107402 3.980321 5.155454 2.182508 4.683066 3.502127 5.396551 4.687817 6.554014 6.241194 5.937302 7.753344 9.171787 2.555293 3.750895 3.028244 2.514092 6.021961 5.258181 5.637976 4.932844 1.783014 0.000000 5.062044 5.302264 5.530341 2.129859 10.142890 4.087943 2.180507 4.369849 2.701223 2.723257 4.098619 5.073652 5.900251 1.114098 6.469978 3.493312 6.741218 6.739382 8.126289 2.100334 8.128313 8.739222 3.216772 4.603555 4.710161 4.062712 2.350323 3.130286 3.181459 2.372214 4.712754 4.772860 4.970271 5.239364 0.000000 11.647614 11.997994 11.368141 7.410100 4.941397 3.490995 6.061399 3.960707 4.740911 6.308470 5.420653 2.191820 3.398541 7.248831 1.106712 6.502672 2.164401 4.547754 2.688020 8.557164 4.833382 4.062840 9.704982 11.075875 3.725330 4.236448 4.913156 4.904346 7.318412 6.514862 6.028702 5.580923 2.475507 2.580709 7.227955 0.000000 10.942167 11.154585 10.352158 6.759259 5.206534 2.866483 5.297820 3.601782 4.211088 5.675857 4.759177 2.170883 3.181986 6.642871 1.110265 5.350008 2.156825 4.394119 2.920785 7.835403 4.829139 4.219617 8.919329 10.234476 2.561224 4.295366 4.774450 4.290298 6.561167 6.172294 5.522339 4.597191 3.085831 2.432375 6.888311 1.771317 0.000000 5.273791 5.179483 4.122230 3.351755 9.636695 4.172631 2.202976 4.553960 3.535015 2.806055 3.591527 5.617464 5.749544 2.812286 6.468838 1.105765 6.570065 6.434445 7.808726 2.727039 7.699171 8.309398 3.256607 4.264660 3.825058 5.141773 4.363939 3.777551 2.527464 3.762382 4.378547 3.253225 6.210651 5.779780 3.819490 7.517868 6.331694 0.000000 6.520883 6.032334 5.511617 2.536833 9.651064 3.617170 2.193020 4.580882 2.824142 3.527913 4.199429 4.769581 5.775537 2.758879 5.748341 1.103261 6.258516 6.782838 7.557761 3.355940 8.002274 8.337935 4.215680 5.409464 3.231832 5.155693 3.773233 2.547460 3.763560 4.349380 5.216625 3.947571 5.453836 4.615967 3.773737 6.697738 5.514840 1.789295 0.000000 6.886988 6.913196 5.866692 3.907127 8.141440 2.877698 2.203434 3.468726 2.827172 2.854575 2.918534 4.244540 4.431317 3.515027 4.871145 1.102730 5.030854 5.281268 6.230963 4.060295 6.441430 6.848999 4.856097 5.981187 2.218374 4.309594 3.876454 3.071679 3.109966 3.897568 3.907802 2.350008 5.027743 4.445236 4.351657 5.938604 4.619452 1.781064 1.787879 0.000000 8.818087 10.072169 8.783445 7.657513 4.628341 4.248053 5.264842 2.769518 5.240643 4.105418 2.719471 4.965863 2.179239 6.534335 4.756087 5.839476 3.437856 1.095211 3.894456 7.090760 2.153777 3.415320 7.782426 8.750132 4.489613 3.055143 5.399943 6.240496 4.548136 4.250555 2.066865 3.039116 5.029874 6.032258 6.472142 5.505000 5.284647 6.188997 6.800925 5.303875 0.000000 12.690555 13.313692 12.307962 9.252884 2.589509 4.941771 7.435008 4.766928 6.445085 7.267291 5.965645 4.206197 3.458478 8.832519 2.724455 7.705420 2.184865 3.894850 1.095586 9.946460 3.426985 2.158377 10.971201 12.224091 4.913451 5.220076 6.726448 6.839239 8.114976 7.564317 6.248454 5.923617 4.513628 4.863208 8.867985 2.515001 2.951726 8.554185 8.126700 6.899349 4.989725 0.000000 5.614903 4.808348 5.601360 0.991281 11.776002 5.277854 3.333096 6.095140 3.755417 4.551977 5.872245 6.100879 7.582775 2.035266 7.539289 3.819695 8.168560 8.605932 9.580857 2.593271 9.959258 10.392250 3.465546 4.697136 5.590315 6.032453 3.784544 3.419766 4.813549 4.607905 6.688868 6.219613 6.227687 5.831823 2.414763 8.258750 7.692499 4.090056 3.413460 4.848861 8.471986 10.167339 0.000000 11.229295 12.497683 11.091548 9.905636 2.752828 6.001784 7.536158 4.748398 7.282168 6.523224 5.047856 6.267489 3.466088 8.895321 5.466422 7.943439 3.939703 2.180779 3.443691 9.522080 1.097967 2.189211 10.221769 11.164089 6.087915 5.066323 7.467559 8.165206 6.967667 6.697093 4.516418 5.098108 6.352557 7.318537 8.844424 5.908886 5.905592 8.350961 8.825839 7.212242 2.478926 4.336874 10.766239 0.000000 13.418267 14.519790 13.151918 11.404437 0.989238 7.156807 9.163399 6.246266 8.618102 8.412831 6.901398 6.976151 4.731136 10.594780 5.758949 9.461164 4.437340 3.936867 3.241337 11.397070 2.540635 1.986391 12.202846 13.235053 7.141253 6.613116 8.839447 9.325570 8.984005 8.637110 6.610165 6.838622 7.112761 7.895278 10.571455 5.844766 6.061459 10.017300 10.189930 8.611945 4.644741 3.560564 12.309555 2.390998 0.000000 C19H21F3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.19730959999976 AuxInfo=1/0/N:16,15,12,21,18,11,20,10,23,19,9,17,6,22,13,8,14,7,24,1,2,3,5,4/E:(20,21,22)/CRV:4.3,5.3,7.2,9.2,10.3,12.3,14.3,15.3/rA:45FFFOOCCCCCCCC3CCCC3C3C3C2C3C3C2CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6s7;s7;s8s10;s6;s8;s4s7;s12;s7;s13s15;s13;s17;s14;s18;s5s19s21;s20;s1s2s3s23;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s16;s16;s18;s19;s4;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5635392 0.0800864 0.0728253 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 14111 LenP2D= 44525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.44D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 261 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1184.63455090717 -1184.67685802760 -0.042307120437 -1185.01516041444 -0.338302386841 -1185.03861277508 -0.023452360638 -1185.09831087968 -0.059698104594 -1185.10503790329 -0.006727023610 -1185.10537594475 -0.000338041468 -1185.10542323447 -0.000047289720 -1185.10543033292 -0.000007098443 -1185.10543670945 -0.000006376537 -1185.10543687806 -0.000000168602 -1185.10543692750 -0.000000049444 -1185.10543708521 -0.000000157706 -1185.10543712467 -0.000000039467 -1185.10543712671 -0.000000002035 -1185.10543712688 -0.000000000172 -1185.10543712688 0.000000000004 -1185.10543713 17 1.179308168055e+03 -6.792799422587e+03 2.419408738234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490440. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 4.00D+02 1.04D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.86D+02 2.65D+00. 135 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 7.65D-01 6.92D-02. 135 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 4.89D-04 2.00D-03. 84 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 5.60D-08 2.51D-05. 11 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.19D-11 4.90D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 3.62D-15 7.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 638 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.450 1.000 209.567 -6.854 3.913 134.354 449.056 -25.728 396.564 -17.161 12.155 244.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5172.700S Wed Nov 1 14:56:43 2017 -24.31024 -24.31001 -24.30958 -18.79040 -18.79024 -10.17811 -10.00145 -9.96896 -9.96414 -9.95691 -9.93310 -9.91277 -9.90734 -9.90627 -9.90585 -9.90408 -9.90393 -9.90238 -9.89908 -9.89888 -9.89631 -9.89591 -9.89451 -9.88516 -1.19348 -1.11653 -1.11616 -0.96708 -0.95904 -0.79222 -0.77642 -0.75819 -0.73608 -0.71280 -0.69023 -0.68250 -0.66513 -0.64929 -0.63659 -0.61620 -0.57527 -0.56363 -0.56106 -0.55040 -0.52867 -0.52467 -0.52438 -0.51475 -0.49900 -0.48403 -0.47105 -0.46306 -0.44462 -0.42608 -0.42109 -0.41186 -0.39997 -0.39426 -0.39422 -0.38827 -0.38718 -0.37630 -0.37087 -0.36860 -0.36830 -0.36739 -0.35704 -0.35164 -0.34871 -0.34626 -0.34306 -0.33887 -0.33289 -0.32303 -0.31730 -0.31405 -0.31002 -0.30556 -0.29443 -0.29091 -0.28741 -0.28267 -0.27914 -0.27007 -0.26376 -0.25442 -0.25059 -0.21762 -0.19019 -0.07770 -0.06607 -0.03815 -0.02221 0.02632 0.03322 0.03549 0.06842 0.07406 0.08093 0.08398 0.08998 0.09104 0.09440 0.10080 0.10177 0.10385 0.10783 0.12250 0.12694 0.12786 0.13069 0.13384 0.14538 0.14835 0.15351 0.15945 0.16131 0.16298 0.17153 0.17512 0.18037 0.18713 0.19381 0.19675 0.20045 0.20546 0.20882 0.21564 0.21779 0.21933 0.22250 0.22950 0.23697 0.24814 0.25201 0.26046 0.26240 0.27333 0.27545 0.28373 0.28637 0.29074 0.29689 0.30802 0.30847 0.31510 0.31961 0.32715 0.33287 0.33478 0.34564 0.34877 0.35348 0.35958 0.37000 0.37612 0.37988 0.38429 0.38997 0.39908 0.40443 0.40899 0.41614 0.41779 0.42994 0.43614 0.44087 0.44662 0.45583 0.46867 0.47369 0.48619 0.48923 0.50953 0.51230 0.51502 0.52189 0.53206 0.53679 0.55376 0.55509 0.56019 0.58667 0.58849 0.60557 0.62158 0.63241 0.63779 0.65100 0.67466 0.67900 0.69524 0.70698 0.70934 0.71915 0.74622 0.75244 0.75373 0.75857 0.76630 0.79158 0.79782 0.82263 0.84322 0.85293 0.85771 0.86964 0.87491 0.87833 0.89355 0.91617 0.93568 0.93652 0.94350 0.95716 0.96818 0.97387 0.98719 0.99073 0.99632 1.01127 1.01275 1.03016 1.03439 1.05976 1.06828 1.07251 1.08765 1.09390 1.10834 1.11332 1.11937 1.12210 1.13416 1.14687 1.16779 1.17081 1.19068 1.21607 1.22655 1.23572 1.25585 1.27484 1.29034 1.32295 1.33372 1.34648 1.36047 1.43497 1.45260 1.49705 1.57657 1.58692 1.71602 1.73008 1.79948 1.80540 2.16104 22.25203 22.33792 22.44389 22.51688 22.54943 22.57295 22.60027 22.61447 22.63141 22.64127 22.67017 22.69452 22.70163 22.70437 22.72012 22.73958 22.75649 22.78991 22.80562 41.50356 41.52109 52.90609 52.90810 53.04724 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F F F O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.147533 -0.148069 -0.145841 -0.434829 -0.437485 -0.032394 0.437061 -0.149581 -0.599217 -0.521861 -0.484953 -0.505848 0.263034 -0.262103 -0.573594 -0.794182 0.301607 -0.348631 -0.535394 0.196902 -0.446138 0.287240 -0.147435 0.266641 0.229509 0.196882 0.197952 0.252398 0.228562 0.196473 0.200104 0.228822 0.215299 0.213673 0.248629 0.227882 0.224741 0.225640 0.252044 0.222506 0.218768 0.256272 0.354757 0.218812 0.352876 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F F O O C C C C C C C C C C C C C C C C C C C -0.147533 -0.148069 -0.145841 -0.080072 -0.084608 0.197115 0.437061 0.047301 -0.148867 -0.096825 -0.056028 -0.076877 0.263034 -0.013474 -0.120972 -0.093992 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